N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C27H26F6NOP — CID 46862584

IUPACN-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F6NOP/c1-3-18(2)24(17-36(22-10-6-4-7-11-22)23-12-8-5-9-13-23)34-25(35)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33/h4-16,18,24H,3,17H2,1-2H3,(H,34,35)/t18-,24+/m0/s1
InChIKeyJBFFZXZEJNVVMN-MHECFPHRSA-N
MW525.47 g/mol
LogP7.00
Rot. Bonds8

About N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 46862584) has the molecular formula C27H26F6NOP and a molecular weight of 525.47 g/mol. Its IUPAC name is N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID46862584
Molecular FormulaC27H26F6NOP
Molecular Weight525.47 g/mol
Exact Mass525.17
IUPAC NameN-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H26F6NOP/c1-3-18(2)24(17-36(22-10-6-4-7-11-22)23-12-8-5-9-13-23)34-25(35)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33/h4-16,18,24H,3,17H2,1-2H3,(H,34,35)/t18-,24+/m0/s1
InChIKeyJBFFZXZEJNVVMN-MHECFPHRSA-N
XLogP7.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea
CID 102503068
N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]benzamide
CID 154702963
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoate
CID 112791620
cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron
CID 171370030
N-[(2S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164679353
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164678424
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
1-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3-(4-fluorophenyl)thiourea
CID 146012586
dimethyl 2-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]heptan-3-yl]propanedioate
CID 139123287
N-[3-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 42704027

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 46862584) is N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide is CC[C@H](C)[C@@H](CP(c1ccccc1)c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is JBFFZXZEJNVVMN-MHECFPHRSA-N. The full InChI is InChI=1S/C27H26F6NOP/c1-3-18(2)24(17-36(22-10-6-4-7-11-22)23-12-8-5-9-13-23)34-25(35)19-14-20(26(28,29)30)16-21(15-19)27(31,32)33/h4-16,18,24H,3,17H2,1-2H3,(H,34,35)/t18-,24+/m0/s1.
What are the key properties of N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 525.47 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46862584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).